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Phenazepam
CAS: 51753-57-2 | C15H10BrClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51753-57-2
Molecular Formula:
C15H10BrClN2O
Molecular Mass:
349.61 g/mol
Names and Synonyms:
Phenazepam
2H-1,4-Benzodiazepin-2-one, 7-bromo-5-(2-chlorophenyl)-1,3-dihydro-
7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Phenazepam
Fenazepam
BD 98
7-Bromo-5-(2-chlorophenyl)-1,3-dihydrobenzo[e]-1,4-diazepin-2-one
Identifiers:
SMILES:
OC1=Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1
InChI:
InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
Key Properties
Melting Point
220-222 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.61 g/mol | CAS Common Chemistry |
| 349.61500000000007 g/mol | RDKit | |
| 347.96650272000005 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC(Br)=CC2C(=NC1)C=3C=CC=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CGMJQQJSWIRRRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | Phenazepam | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 4.541500000000002 | RDKit |
| Molar Refractivity | 85.82380000000002 | RDKit |
